The structural organization of N-methyl-2-pyrrolidone plus water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study

被引：29
作者：
Usula, M. [1 ]
Mocci, F. [1 ,2 ]
Marincola, F. Cesare [1 ]
Porcedda, S. [1 ]
Gontrani, L. [3 ,4 ]
Caminiti, R. [4 ]
机构：
[1] Univ Cagliari, Dipartimento Sci Chim & Geol, I-09042 Monserrato, Italy
[2] Stockholm Univ, Dept Mat & Environm Chem, Arrhenius Lab, S-10691 Stockholm, Sweden
[3] CNR, Ist Struttura Mat, Area Ric Roma Tor Vergata, I-00133 Rome, Italy
[4] Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy
来源：
JOURNAL OF CHEMICAL PHYSICS | 2014年 / 140卷 / 12期
关键词：
VAPOR-LIQUID-EQUILIBRIA; TERT-BUTYL ALCOHOL; N-METHYLPYRROLIDONE; DIMETHYL-SULFOXIDE; ATOMIC CHARGES; ENERGY; SIMULATIONS; TEMPERATURE; SOLVATION; SYSTEM;
D O I：
10.1063/1.4869235
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A combined approach of molecular dynamics simulations, wide angle X-ray scattering experiments, and density measurements was employed to study the structural properties of N-methyl-2-pyrrolidone (NMP) + water mixtures over the whole concentration range. Remarkably, a very good agreement between computed and experimental densities and diffraction patterns was achieved, especially if the effect of the mixture composition on NMP charges is taken into account. Analysis of the intermolecular organization, as revealed by the radial and spatial distribution functions of relevant solvent atoms, nicely explained the density maximum observed experimentally. (c) 2014 AIP Publishing LLC.
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页数：10
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